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Re^2: Outputing lowdin/mulliken charges and spins at every step

Pedro Silva
pedros@ufp.edu.pt


On Tue Aug 30 '16 10:05pm, Alex Granovsky wrote
-----------------------------------------------
>Dear Pedro,

>Use nprint=8

>Hope this helps (but output will be really large).

>All the best,
>Alex
>

I was hoping that there was a more economical way, such as a set of commands requesting that only the charges/spins were printed, or only the orbitals, etc.    :-(

I have realized that the default behavior (i.e. NPRINT=7) depends on RUNTYP and PCM:


1) RUNTYP=optimize without PCM deck  does not print orbitals and charges/spins at the first and last points of optimization

2) RUNTYP=optimize and a PCM deck   prints orbitals and charges/spins at the first and last points of optimization

3) RUNTYP=rsurface (1D-scan)    and a PCM deck   prints orbitals and charges/spins at the last points of each optimized scan point

4) RUNTYP=rsurface (2D-scan)    and a PCM deck  does not print orbitals and charges/spins


Would it be very hard to make changes to ensure consistency in future releases?

Thank you so much for all your help!
pedro



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